(3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride

C32H44ClN3O3 — CID 67038452

About (3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride

(3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride (PubChem CID 67038452) has the molecular formula C32H44ClN3O3 and a molecular weight of 554.18 g/mol. Its IUPAC name is (3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: (3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride
• PubChem CID: 67038452
• Molecular Formula: C32H44ClN3O3
• Molecular Weight: 554.18 g/mol
• Exact Mass: 553.31
• IUPAC Name: (3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride
• SMILES: CCCCN1C(=O)[C@H](C2CCCCC2)NC(=O)C1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1.Cl
• InChI: InChI=1S/C32H43N3O3.ClH/c1-2-3-20-35-30(31(36)33-29(32(35)37)25-10-6-4-7-11-25)26-18-21-34(22-19-26)23-24-14-16-28(17-15-24)38-27-12-8-5-9-13-27;/h5,8-9,12-17,25-26,29-30H,2-4,6-7,10-11,18-23H2,1H3,(H,33,36);1H/t29-,30?;/m0./s1
• InChIKey: BVMINNBVMOKTSI-VJCBMXGWSA-N
• XLogP: 6.19
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.18
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride?

The IUPAC name of (3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride (CID 67038452) is (3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride.

What is the SMILES notation for (3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride?

The canonical SMILES for (3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](C2CCCCC2)NC(=O)C1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1.Cl.

What is the InChIKey of (3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride?

The InChIKey is BVMINNBVMOKTSI-VJCBMXGWSA-N. The full InChI is InChI=1S/C32H43N3O3.ClH/c1-2-3-20-35-30(31(36)33-29(32(35)37)25-10-6-4-7-11-25)26-18-21-34(22-19-26)23-24-14-16-28(17-15-24)38-27-12-8-5-9-13-27;/h5,8-9,12-17,25-26,29-30H,2-4,6-7,10-11,18-23H2,1H3,(H,33,36);1H/t29-,30?;/m0./s1.

What are the key properties of (3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride?

(3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride has a molecular weight of 554.18 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride is sourced from PubChem (CID 67038452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).